[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate

C12H18N2O3S — CID 97212829

IUPAC[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
SMILESCOc1c(C(=O)O[C@@H]2CCCSC2)c(C)nn1C
InChIInChI=1S/C12H18N2O3S/c1-8-10(11(16-3)14(2)13-8)12(15)17-9-5-4-6-18-7-9/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyCEMQWFQFGLGKCQ-SECBINFHSA-N
MW270.35 g/mol
LogP1.79
Rot. Bonds3

About [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate

[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 97212829) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
PubChem CID97212829
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
SMILESCOc1c(C(=O)O[C@@H]2CCCSC2)c(C)nn1C
InChIInChI=1S/C12H18N2O3S/c1-8-10(11(16-3)14(2)13-8)12(15)17-9-5-4-6-18-7-9/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyCEMQWFQFGLGKCQ-SECBINFHSA-N
XLogP1.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate (CID 97212829) is [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate is COc1c(C(=O)O[C@@H]2CCCSC2)c(C)nn1C.
What is the InChIKey of [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is CEMQWFQFGLGKCQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-10(11(16-3)14(2)13-8)12(15)17-9-5-4-6-18-7-9/h9H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 97212829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).